Molecular Dynamics Analysis of Temperature and Shear Stress Effects on Nickel Bi-Crystal Amorphization

Atomic amorphization in bi-crystals, marked by a loss of long-range order, is typically induced by factors such as high-energy atom irradiation, mechanical deformation, or thermal processes. In this study, the amorphization process in nickel (Ni) bi-crystals subjected to the simultaneous application of external shear stress and temperature is investigated using advanced Molecular Dynamics (MD) simulations. The physical stability of the Ni-based bi-crystal is rigorously assessed by analyzing the convergence of potential and total energy metrics. Findings reveal a substantial increase in the extent of atomic amorphization with elevated temperatures and increased external shear stress, attributed to the significant reduction in atomic attraction forces within the computational box under these conditions. Notably, the amorphous region’s area remains constant, unaffected by simulation box dimensions, due to the size-independent design of the simulation setup. Quantitatively, the amorphization area expands from ۲۶۱۹ to ۲۸۳۸ Ų under varying conditions. These results conclusively demonstrate that the amorphization process can be meticulously controlled through precise adjustments of both temperature and shear stress, thereby greatly enhancing the suitability of Ni bi-crystals for a range of advanced mechanical applications. The insights gained from this comprehensive study provide a robust framework for the development and optimization of cutting-edge materials with tailored properties for specific industrial uses.

کلیدواژه ها:

Amorphization process ، Bi-crystals ، Nickel ، Nano-structure ، molecular dynamics ، LAMMPS